Protein target profile

VK055_1195

indole-3-glycerol phosphate synthase / phosphoribosylanthranilate isomerase

Genome: KpATCC43816 Gene: AIK79818.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 2 reactions UniProt A0A0H3GW36

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Length 452

Pocket druggability 0.972

Metabolic reactions 2

Chokepoint Yes

Direct ligand evidence 0 58 total records

Functional annotation 0 EC 4 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Metabolic bottleneck Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model. Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.97, P2Rank 0.92). Use the 3D pocket comparison to verify whether they identify the same site. Central metabolic position More central than 94.4% of genes in this genome. No isoenzyme backup detected Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set. Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 3.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 46.222 Higher values support similarity to known essential genes.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 96.72 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.972

Structure A0A0H3GW36

Pocket Pocket 1

P2Rank 0.916

Structure A0A0H3GW36

Pocket Pocket 1

ColabFold model

FPocket 0.969 · Pocket 1

P2Rank 0.935 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 140 / 4744 genomes with a hit

Prevalence 3.0%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GW36

Pathways

KEGG R03508 BioCyc IGPSYN-RXN KEGG R03509 BioCyc PRAISOM-RXN

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

Explore metabolic network

Attractive metabolic target: catalyzes a producing & consuming chokepoint reaction in Phenylalanine, tyrosine and tryptophan biosynthesis, no isoenzyme backup detected, more central than 94.4% of genes in this genome, no human homolog detected.

Relative network centrality 94.4% more central than 94.4% of genes in this genome

Chokepoint Chokepoint gene

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MQTVLAKIVADKAIWVEARKQQQPLASFQNEIVPTQRNFYDALAGTRTTFILECKKASPSKGLIREDFDPAAIASIYKHYASAISVLCDEKYFQGSFDFLPIVSQVAPQPILCKDFTIDPYQIYLARYYQADACLLMLSVLDDEQYRQLSAVAHSLNMGVLTEVSNEEELERAIALKAKVVGINNRDLRDMSIDLNRTRQLAARLGPDVTVISESGIHTYAEVRELSHFANGFLIGSALMEQADLEAAVKRVLLGENKVCGLTRPQDAQVAWESGAIYGGLIFVPTSPRAVNDAQAKAVIAAAPLQYVGVFRNAPLEEVVARAQALGLAAVQLHGDEDQAYIDALRDALADNVRIWKALSVGETFPARTLRHVDKYLLDNGQGGSGQRFDWSLLQGQDLRNVMLAGGLGADNCVEAAKSGCAGLDFNSGVESQPGIKDASKLASVFQTLRAY

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0004425 Catalysis of the reaction: 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate = 1-(indol-3-yl)glycerol 3-phosphate + CO2 + H2O.
GO:0004640 Catalysis of the reaction: N-(5-phospho-beta-D-ribosyl)anthranilate = 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate.
GO:0006568 The chemical reactions and pathways involving tryptophan, the chiral amino acid 2-amino-3-(1H-indol-3-yl)propanoic acid.
GO:0000162 The chemical reactions and pathways resulting in the formation of L-tryptophan, the chiral amino acid 2-amino-3-(1H-indol-3-yl)propanoic acid; L-tryptophan is synthesized from chorismate via anthranilate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
2	260	PANTHER	PTHR22854	TRYPTOPHAN BIOSYNTHESIS PROTEIN
2	260	InterPro	IPR045186	Indole-3-glycerol phosphate synthase
257	450	SUPERFAMILY	SSF51366	Ribulose-phoshate binding barrel
257	450	InterPro	IPR011060	Ribulose-phosphate binding barrel
257	447	Pfam	PF00697	N-(5'phosphoribosyl)anthranilate (PRA) isomerase
257	447	InterPro	IPR001240	N-(5'phosphoribosyl) anthranilate isomerase (PRAI) domain
259	446	Gene3D	G3DSA:3.20.20.70	Aldolase class I
259	446	InterPro	IPR013785	Aldolase-type TIM barrel
5	251	Pfam	PF00218	Indole-3-glycerol phosphate synthase
5	251	InterPro	IPR013798	Indole-3-glycerol phosphate synthase domain
50	68	ProSitePatterns	PS00614	Indole-3-glycerol phosphate synthase signature.
50	68	InterPro	IPR001468	Indole-3-glycerol phosphate synthase, conserved site
257	447	CDD	cd00405	PRAI
255	452	Hamap	MF_00135	N-(5'-phosphoribosyl)anthranilate isomerase [trpF].
255	452	InterPro	IPR001240	N-(5'phosphoribosyl) anthranilate isomerase (PRAI) domain
1	258	Gene3D	G3DSA:3.20.20.70	Aldolase class I
1	258	InterPro	IPR013785	Aldolase-type TIM barrel
259	446	FunFam	G3DSA:3.20.20.70:FF:000165	Multifunctional fusion protein
3	254	Hamap	MF_00134_B	Indole-3-glycerol phosphate synthase [trpC].
3	254	InterPro	IPR013798	Indole-3-glycerol phosphate synthase domain
1	251	SUPERFAMILY	SSF51366	Ribulose-phoshate binding barrel
1	251	InterPro	IPR011060	Ribulose-phosphate binding barrel
39	252	CDD	cd00331	IGPS
39	252	InterPro	IPR013798	Indole-3-glycerol phosphate synthase domain
1	256	FunFam	G3DSA:3.20.20.70:FF:000024	Indole-3-glycerol phosphate synthase

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #1

0.972

Likely same site as P2Rank 1 1.6 Å 23 shared residues 100% of smaller site

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.916

Likely same site as FPocket 1 1.6 Å 23 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.913

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Surrounding area

Site 3 P2Rank #3

0.02

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Surrounding area

Site 4 P2Rank #4

0.005

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.935

Likely same site as FPocket 1 0.5 Å 26 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.912

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Surrounding area

Site 3 P2Rank #3

0.019

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Surrounding area

Site 4 P2Rank #4

0.01

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GW36	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1195	ColabFold	—	—	full sequence	—	Loaded

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

58 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 8 records from similar proteins

Structural ligands 8 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

137 PDB via homolog 351.2 Da · LogP -1.01 · TPSA 176.8 Open detail RCSB PDB

3RG PDB via homolog Detail RCSB PDB

4RG PDB via homolog Detail RCSB PDB

5RG PDB via homolog Detail RCSB PDB

BE2 PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
137 RCSB PDB	1JCM	P00909	351.2 Da LogP -1.01 TPSA 176.8	1 viol.	✓ Clean	`c1ccc(c(c1)C(=O)O)NC[C@H]([C@@H]([C@@H](COP(=O)…`
3RG RCSB PDB	3T40	P9WFX7	195.2 Da LogP 0.88 TPSA 86.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)NCC(=O)O`
4RG RCSB PDB	3T55	P9WFX7	228.2 Da LogP 2.96 TPSA 46.5	✓ Ro5	✓ Clean	`c1ccc(cc1)OCc2cccc(c2)C(=O)O`
5RG RCSB PDB	3T78	P9WFX7	155.1 Da LogP 1.11 TPSA 63.3	✓ Ro5	✓ Clean	`c1cc(c(cc1F)C(=O)O)N`
BE2 RCSB PDB	3T44	P9WFX7	137.1 Da LogP 0.97 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)N`
BTB RCSB PDB	4FB7	P9WFX7	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
IGP RCSB PDB	3T44	P9WFX7	287.2 Da LogP 0.67 TPSA 123.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)[C@@H]([C@@H](COP(=O)(O)O)O…`
MLI RCSB PDB	3T55	P9WFX7	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC1615342 ZINC	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC3159089 ZINC	1.000	228.2 Da LogP 2.96 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccccc2)c1`
ZINC1748751 ZINC	0.813	228.2 Da LogP 2.96 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCc2ccccc2)c1`
ZINC2521416 ZINC	0.771	258.3 Da LogP 2.97 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(OCc2cccc(C(=O)O)c2)cc1`
ZINC2521429 ZINC	0.771	246.2 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccc(F)cc2)c1`
ZINC2836260 ZINC	0.771	354.1 Da LogP 3.57 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccc(I)cc2)c1`
ZINC356118 ZINC	0.771	307.1 Da LogP 3.73 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccc(Br)cc2)c1`
ZINC466552 ZINC	0.771	272.3 Da LogP 3.36 TPSA 55.8	✓ Ro5	✓ Clean	`CCOc1ccc(OCc2cccc(C(=O)O)c2)cc1`
ZINC4746517 ZINC	0.771	258.3 Da LogP 2.46 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccc(CO)cc2)c1`
ZINC548897 ZINC	0.771	262.7 Da LogP 3.62 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccc(Cl)cc2)c1`
ZINC19519722 ZINC	0.750	271.3 Da LogP 2.06 TPSA 89.6	✓ Ro5	✓ Clean	`NC(=O)c1ccc(OCc2cccc(C(=O)O)c2)cc1`
ZINC19808090 ZINC	0.750	246.2 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2cccc(F)c2)c1`
ZINC2578413 ZINC	0.750	307.1 Da LogP 3.73 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2cccc(Br)c2)c1`
ZINC2578450 ZINC	0.750	284.4 Da LogP 4.26 TPSA 46.5	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(OCc2cccc(C(=O)O)c2)cc1`
ZINC2578451 ZINC	0.750	258.3 Da LogP 2.97 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cccc(OCc2cccc(C(=O)O)c2)c1`
ZINC32314 ZINC	0.750	241.2 Da LogP 2.20 TPSA 80.4	✓ Ro5	Alert	`Nc1ccccc1C(=O)c1ccccc1C(=O)O`
ZINC356120 ZINC	0.750	278.3 Da LogP 4.12 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccc3ccccc3c2)c1`
ZINC4294630 ZINC	0.750	262.7 Da LogP 3.62 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2cccc(Cl)c2)c1`
ZINC466629 ZINC	0.750	256.3 Da LogP 3.53 TPSA 46.5	✓ Ro5	✓ Clean	`CCc1ccc(OCc2cccc(C(=O)O)c2)cc1`
ZINC8729636 ZINC	0.750	242.3 Da LogP 3.27 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1cccc(OCc2cccc(C(=O)O)c2)c1`
ZINC19434922 ZINC	0.737	253.3 Da LogP 2.84 TPSA 70.3	✓ Ro5	✓ Clean	`N#Cc1cccc(OCc2cccc(C(=O)O)c2)c1`
ZINC19802919 ZINC	0.730	253.3 Da LogP 2.84 TPSA 70.3	✓ Ro5	✓ Clean	`N#Cc1ccc(OCc2cccc(C(=O)O)c2)cc1`
ZINC2597425 ZINC	0.730	256.3 Da LogP 2.78 TPSA 63.6	✓ Ro5	✓ Clean	`O=Cc1ccc(OCc2cccc(C(=O)O)c2)cc1`
ZINC16946859 ZINC	0.722	304.3 Da LogP 4.63 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2cccc(OCc3ccccc3)c2)c1`
ZINC203307995 ZINC	0.722	242.3 Da LogP 3.05 TPSA 35.5	✓ Ro5	✓ Clean	`COC(=O)c1cccc(COc2ccccc2)c1`
ZINC8729642 ZINC	0.722	256.3 Da LogP 3.58 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1cc(C)cc(OCc2cccc(C(=O)O)c2)c1`
ZINC2576716 ZINC	0.711	270.3 Da LogP 4.09 TPSA 46.5	✓ Ro5	✓ Clean	`CC(C)c1ccc(OCc2cccc(C(=O)O)c2)cc1`
ZINC37466450 ZINC	0.711	256.3 Da LogP 2.78 TPSA 63.6	✓ Ro5	✓ Clean	`O=Cc1cccc(OCc2cccc(C(=O)O)c2)c1`
ZINC11802632 ZINC	0.703	242.3 Da LogP 3.27 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1cccc(COc2cccc(C(=O)O)c2)c1`
ZINC13419082 ZINC	0.703	307.1 Da LogP 3.73 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCc2cccc(Br)c2)c1`
ZINC16946848 ZINC	0.703	304.3 Da LogP 4.63 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2ccc(OCc3ccccc3)cc2)c1`
ZINC4943981 ZINC	0.703	246.2 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCc2cccc(F)c2)c1`
ZINC7603991 ZINC	0.703	262.7 Da LogP 3.62 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCc2cccc(Cl)c2)c1`
ZINC1532902 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC19472717 ZINC	0.697	242.3 Da LogP 3.10 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COCc2ccccc2)c1`
ZINC2521417 ZINC	0.692	273.2 Da LogP 2.87 TPSA 89.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1`
ZINC269415 ZINC	0.690	215.2 Da LogP 2.64 TPSA 43.1	✓ Ro5	Alert	`Nc1ccc(F)cc1C(=O)c1ccccc1`
ZINC19479622 ZINC	0.686	226.3 Da LogP 2.55 TPSA 59.1	✓ Ro5	✓ Clean	`N=C(N)c1cccc(COc2ccccc2)c1`
ZINC5162233 ZINC	0.682	212.3 Da LogP 2.08 TPSA 69.1	✓ Ro5	Alert	`Nc1ccccc1C(=O)c1ccccc1N`
ZINC40564460 ZINC	0.680	216.0 Da LogP 1.73 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cccc(C(=O)O)c1Br`
ZINC22263788 ZINC	0.675	298.3 Da LogP 3.49 TPSA 63.6	✓ Ro5	✓ Clean	`CC(=O)CCc1ccc(OCc2cccc(C(=O)O)c2)cc1`
ZINC37369446 ZINC	0.675	306.3 Da LogP 2.37 TPSA 80.7	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(OCc2cccc(C(=O)O)c2)c1`
ZINC13080039 ZINC	0.667	296.2 Da LogP 3.98 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCc2cccc(C(F)(F)F)c2)c1`
ZINC166323 ZINC	0.667	228.2 Da LogP 2.96 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(COc2ccccc2)cc1`
ZINC169677 ZINC	0.667	228.2 Da LogP 2.96 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OCc2ccccc2)cc1`
ZINC2512344 ZINC	0.667	219.0 Da LogP 2.29 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cc(F)ccc1Br`
ZINC2578452 ZINC	0.658	307.1 Da LogP 3.73 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccccc2Br)c1`
ZINC280728 ZINC	0.658	262.7 Da LogP 3.62 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(COc2ccccc2Cl)c1`
ZINC465988 ZINC	0.658	258.3 Da LogP 2.97 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccccc1OCc1cccc(C(=O)O)c1`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.